GENERAL INFO

Title: 000071583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 Cl 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1418.56235507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0002 -1.4231 1.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9708 -44.9708 -42.0390 0.0001 -0.0006 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1418.56235306 Eh
Zero-point correction 0.018918 Eh
Thermal correction to Energy 0.023567 Eh
Thermal correction to Enthalpy 0.024511 Eh
Thermal correction to Gibbs Free Energy -0.010538 Eh
Sum of electronic and zero-point Energies -1418.543435 Eh
Sum of electronic and thermal Energies -1418.538786 Eh
Sum of electronic and thermal Enthalpies -1418.537842 Eh
Sum of electronic and thermal Free Energies -1418.572891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0010 1.4231 1.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9711 -44.9704 -41.8759 0.0002 -0.0005 0.0005

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